N-[1-(1H-indol-2-yl)ethyl]-N-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 488024
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(C(=O)N(C(c2[nH]c3c(c2)cccc3)C)C)c2n(nc1)CCCC2
• Canonical SMILES: CC(N(C(=O)c1cnn2c1CCCC2)C)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N4O/c1-13(17-11-14-7-3-4-8-16(14)21-17)22(2)19(24)15-12-20-23-10-6-5-9-18(15)23/h3-4,7-8,11-13,21H,5-6,9-10H2,1-2H3
• InChIKey: UTDIOKFKWCFDNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-2-yl)ethyl]-N-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(1H-indol-2-yl)ethyl]-N-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[1-(1H-indol-2-yl)ethyl]-N-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.578172
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5519912
• LogD (pH = 7.4): 2.5520287
• Log P: 2.5520291
• 摩尔折射率: 106.3717 cm^3
• 极化性: 36.777287 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.18
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3